Chem
J-GLOBAL ID：200907079931578559
Nikkaji number：J1.949.322I
L-Pro-L-Asp-Gly-L-Lys-L-Val-L-Asn-Gly-L-Ser-L-His-L-Glu-L-Ala-L-Asn-L-Met-OH
L-Pro-L-Asp-Gly-L-Lys-L-Val-L-Asn-Gly-L-Ser-L-His-L-Glu-L-Ala-L-Asn-L-Met-OH
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C54H86N18O21S
Molecular formula furigana： C54-H86-N18-O21-S
Molecular weight： 1355.450
InChI：
InChI=1S/C54H86N18O21S/c1-25(2)43(72-49(87)29(8-5-6-13-55)64-39(76)21-61-46(84)35(19-42(80)81)70-47(85)28-9-7-14-59-28)53(91)71-33(17-37(56)74)45(83)60-22-40(77)65-36(23-73)52(90)69-32(16-27-20-58-24-62-27)50(88)66-30(10-11-41(78)79)48(86)63-26(3)44(82)68-34(18-38(57)75)51(89)67-31(54(92)93)12-15-94-4/h20,24-26,28-36,43,59,73H,5-19,21-23,55H2,1-4H3,(H2,56,74)(H2,57,75)(H,58,62)(H,60,83)(H,61,84)(H,63,86)(H,64,76)(H,65,77)(H,66,88)(H,67,89)(H,68,82)(H,69,90)(H,70,85)(H,71,91)(H,72,87)(H,78,79)(H,80,81)(H,92,93)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,36-,43-/m0/s1
InChI key：
UQOFCRCCVPDJFM-KZJZTJSVSA-N
SMILES：
CSCC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)O
Systematic name (3)：
- L-Pro-L-Asp-Gly-L-Lys-L-Val-L-Asn-Gly-L-Ser-L-His-L-Glu-L-Ala-L-Asn-L-Met-OH
- (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-アミノ-2-{2-[(2S)-3-カルボキシ-2-{[(2S)-ピロリジン-2-イル]ホルムアミド}プロパンアミド]アセトアミド}ヘキサンアミド]-3-メチルブタンアミド]-3-カルバモイルプロパンアミド]アセトアミド}-3-ヒドロキシプロパンアミド]-3-(1H-イミダゾール-4-イル)プロパンアミド]-4-{[(1S)-1-{[(1S)-2-カルバモイル-1-{[(1S)-1-カルボキシ-3-(メチルスルファニル)プロピル]カルバモイル}エチル]カルバモイル}エチル]カルバモイル}ブタン酸
- (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-3-carboxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]acetamido}hexanamido]-3-methylbutanamido]-3-carbamoylpropanamido]acetamido}-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
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